(1S,6R)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 704160
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C19H27N5O2/c1-14-3-2-4-17(20-14)22-7-9-23(10-8-22)19(26)13-24-12-16-6-5-15(21-16)11-18(24)25/h2-4,15-16,21H,5-13H2,1H3/t15-,16+/m1/s1
• InChIKey: PELBJAYUVNJROT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.450878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.839007
• LogD (pH = 7.4): -2.7133446
• Log P: -0.11887836
• 摩尔折射率: 99.0023 cm^3
• 极化性: 38.048695 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3